Materials Data on TeC2Se2(BrN2)2 by Materials Project
CN2CN2TeSe2BrBr crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cyanamide molecules, two hydrobromic acid molecules, and two CN2TeSe2Br clusters. In each CN2TeSe2Br cluster, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Te–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one Br2+ atom. The Se–Br bond length is 2.36 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N3- and one Te4+ atom. Br2+ is bonded in a single-bond geometry to one Se2- atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1708056
- Report Number(s):
- mp-1191103
- Country of Publication:
- United States
- Language:
- English
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